2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-(3-fluoroazetidin-1-yl)but-2-enoyl]piperazin-2-yl]acetonitrile

C38H44ClFN8O2 — CID 169127590

IUPAC2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-(3-fluoroazetidin-1-yl)but-2-enoyl]piperazin-2-yl]acetonitrile
SMILESN#CC[C@H]1CN(c2nc(OCC34CCCN3CCC4)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)CCN1C(=O)/C=C/CN1CC(F)C1
InChIInChI=1S/C38H44ClFN8O2/c39-31-8-1-6-27-7-2-9-33(35(27)31)45-19-12-30-32(25-45)42-37(50-26-38-13-4-17-47(38)18-5-14-38)43-36(30)46-20-21-48(29(24-46)11-15-41)34(49)10-3-16-44-22-28(40)23-44/h1-3,6-10,28-29H,4-5,11-14,16-26H2/b10-3+/t29-/m0/s1
InChIKeyNFDLLHRTXWYJQR-JDRDQMANSA-N
MW699.28 g/mol
LogP4.99
Rot. Bonds9

About 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-(3-fluoroazetidin-1-yl)but-2-enoyl]piperazin-2-yl]acetonitrile

2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-(3-fluoroazetidin-1-yl)but-2-enoyl]piperazin-2-yl]acetonitrile (PubChem CID 169127590) has the molecular formula C38H44ClFN8O2 and a molecular weight of 699.28 g/mol. Its IUPAC name is 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-(3-fluoroazetidin-1-yl)but-2-enoyl]piperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-(3-fluoroazetidin-1-yl)but-2-enoyl]piperazin-2-yl]acetonitrile
PubChem CID169127590
Molecular FormulaC38H44ClFN8O2
Molecular Weight699.28 g/mol
Exact Mass698.33
IUPAC Name2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-(3-fluoroazetidin-1-yl)but-2-enoyl]piperazin-2-yl]acetonitrile
SMILESN#CC[C@H]1CN(c2nc(OCC34CCCN3CCC4)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)CCN1C(=O)/C=C/CN1CC(F)C1
InChIInChI=1S/C38H44ClFN8O2/c39-31-8-1-6-27-7-2-9-33(35(27)31)45-19-12-30-32(25-45)42-37(50-26-38-13-4-17-47(38)18-5-14-38)43-36(30)46-20-21-48(29(24-46)11-15-41)34(49)10-3-16-44-22-28(40)23-44/h1-3,6-10,28-29H,4-5,11-14,16-26H2/b10-3+/t29-/m0/s1
InChIKeyNFDLLHRTXWYJQR-JDRDQMANSA-N
XLogP4.99
TPSA92.07 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500699.28
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-(3-fluoroazetidin-1-yl)but-2-enoyl]piperazin-2-yl]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-(3-fluoroazetidin-1-yl)but-2-enoyl]piperazin-2-yl]acetonitrile?
The IUPAC name of 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-(3-fluoroazetidin-1-yl)but-2-enoyl]piperazin-2-yl]acetonitrile (CID 169127590) is 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-(3-fluoroazetidin-1-yl)but-2-enoyl]piperazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-(3-fluoroazetidin-1-yl)but-2-enoyl]piperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-(3-fluoroazetidin-1-yl)but-2-enoyl]piperazin-2-yl]acetonitrile is N#CC[C@H]1CN(c2nc(OCC34CCCN3CCC4)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)CCN1C(=O)/C=C/CN1CC(F)C1.
What is the InChIKey of 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-(3-fluoroazetidin-1-yl)but-2-enoyl]piperazin-2-yl]acetonitrile?
The InChIKey is NFDLLHRTXWYJQR-JDRDQMANSA-N. The full InChI is InChI=1S/C38H44ClFN8O2/c39-31-8-1-6-27-7-2-9-33(35(27)31)45-19-12-30-32(25-45)42-37(50-26-38-13-4-17-47(38)18-5-14-38)43-36(30)46-20-21-48(29(24-46)11-15-41)34(49)10-3-16-44-22-28(40)23-44/h1-3,6-10,28-29H,4-5,11-14,16-26H2/b10-3+/t29-/m0/s1.
What are the key properties of 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-(3-fluoroazetidin-1-yl)but-2-enoyl]piperazin-2-yl]acetonitrile?
2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-(3-fluoroazetidin-1-yl)but-2-enoyl]piperazin-2-yl]acetonitrile has a molecular weight of 699.28 g/mol, XLogP of 4.99, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-(3-fluoroazetidin-1-yl)but-2-enoyl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 169127590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).